oxpoconazole_CONF376_gas

Title:	oxpoconazole_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435856
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF376_gas
Cl	-5.914615	2.163696	-2.047196
O	3.074377	1.516196	0.221037
O	1.109012	-1.565464	2.126467
N	2.278891	-0.593878	0.441837
N	1.581692	-2.835849	0.304672
N	2.181948	-4.784214	-0.534606
C	2.525061	0.664550	1.198396
C	2.688124	-0.442161	-0.973239
C	2.671698	1.086150	-1.046670
C	1.263156	1.296014	1.806933
C	3.576937	0.454414	2.278066
C	4.107442	-0.946731	-1.230357
C	1.709186	-1.012688	-1.991171
C	0.043742	1.412268	0.901877
C	1.634663	-1.613660	1.041576
C	-1.201567	1.840094	1.681589
C	-2.405870	1.936555	0.789801
C	0.424293	-3.479191	-0.056567
C	2.606110	-3.685452	0.010893
C	-3.195908	0.819532	0.536197
C	-2.730450	3.125863	0.145715
C	0.823697	-4.663648	-0.595312
C	-4.274162	0.878978	-0.332040
C	-3.804978	3.205979	-0.725966
C	-4.571623	2.076679	-0.961856
H	3.375399	1.467860	-1.788376
H	1.670255	1.447982	-1.311508
H	1.562832	2.295972	2.135109
H	0.991788	0.746829	2.707197
H	3.811754	1.404808	2.757945
H	4.496375	0.054676	1.851231
H	3.219284	-0.229790	3.044898
H	4.414604	-0.679003	-2.242379
H	4.179812	-2.028572	-1.156006
H	4.822392	-0.502423	-0.538143
H	0.677152	-0.767662	-1.737839
H	1.921373	-0.564183	-2.963605
H	1.790416	-2.090175	-2.114609
H	0.221306	2.135691	0.102346
H	-0.170920	0.458531	0.412402
H	-1.017639	2.801807	2.168334
H	-1.385127	1.119040	2.482443
H	-0.546071	-3.037304	0.088842
H	3.629590	-3.460956	0.264955
H	-2.970411	-0.118030	1.031021
H	-2.135964	4.013204	0.328751
H	0.204765	-5.438800	-1.017619
H	-4.881312	0.002970	-0.514284
H	-4.046317	4.139577	-1.215195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.728919
O2	C7	1.407935
O2	C9	1.397917
O3	C15	1.206491
N4	C15	1.347098
N4	C7	1.488833
N4	C8	1.480854
N5	C15	1.428138
N5	C19	1.362925
N5	C18	1.372572
N6	C19	1.297983
N6	C22	1.364942
C7	C10	1.536707
C7	C11	1.521935
C8	C9	1.530162
C8	C12	1.528124
C8	C13	1.523157
C9	H27	1.097246
C9	H26	1.091341
C10	H28	1.094267
C10	C14	1.523027
C10	H29	1.088908
C11	H30	1.090262
C11	H31	1.089654
C11	H32	1.088155
C12	H35	1.089827
C12	H33	1.090970
C12	H34	1.086805
C13	H37	1.091700
C13	H38	1.087572
C13	H36	1.090554
C14	C16	1.530288
C14	H39	1.092758
C14	H40	1.093289
C16	H42	1.093152
C16	H41	1.093454
C16	C17	1.501645
C17	C21	1.390918
C17	C20	1.391480
C18	H43	1.076111
C18	C22	1.361142
C19	H44	1.078173
C20	H45	1.083846
C20	C23	1.385641
C21	H46	1.083647
C21	C24	1.385950
C22	H47	1.078091
C23	H48	1.081311
C23	C25	1.385510
C24	H49	1.081293
C24	C25	1.385174

Total SCF energy

	Value	Units
Total Energy	-1513.49238435	Eh
Nuclear Repulsion	2396.39856856	Eh
Electronic Energy	-3909.89095291	Eh
One Electron Energy	-6829.27957392	Eh
Two Electron Energy	2919.38862101	Eh
Potential Energy	-3021.69037482	Eh
Kinetic Energy	1508.19799047	Eh
Virial Ratio	2.00351041
Dispersion correction	-0.028767701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.06413	-30.31647	0.74766
y	0.05276	1.14889	1.20166
z	5.35825	-5.67523	-0.31698
μ [Debye]			3.68645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49238435	Eh
Final Single Point Energy	-1513.52115205
Nuclear Repulsion	2396.39856856	Eh
Dispersion correction	-0.028767701	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License